Is there a software to create DOS/BAND input?

[job314]

I admit I am not very good conceptualizing these symetry unique points on Brillouin zone or expressing them in .d3 file as a path. I have two structures below that I fully optimized and calculated vibrational frequencies. Now my task is DOS/BAND. Is there a GUI that would help me read the optimized structures and prepare .d3 file? Or can I use my optimization file somehow to extract those unique points?

SPACE GROUP (CENTROSYMMETRIC) : P 21/N

LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL
A B C ALPHA BETA GAMMA
7.40400 21.53400 5.65700 90.00000 91.05000 90.00000

and

SPACE GROUP (CENTROSYMMETRIC) : P -1

LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL
A B C ALPHA BETA GAMMA
10.70800 10.11400 6.41000 91.30000 88.30000 91.00000

[aerba]

Hi,

I haven't used it in a while but I remember XCrySDen had a GUI for k path selection.

What I typically do instead is use the Bilbao Crystallographic Server as a guide. If you navigate to "Space-group Symmetry" and then to "KVEC: The k-vector types and Brillouin zones of Space Groups", you will be able to select your space group of interest and then click on "Comparative listing of k-vector types".

For instance, for your P-1 space group you get:

where you can find the coordinates of the high symmetry special points listed in the table (NOTE: if your space group admits a crystallographic cell that differs from the primitive cell, you will find both sets of coordinates in the table. Make sure you use the primitive ones to write the BAND input in the .d3 file) and also inspect the Brillouin zone:

The order at which you explore these points does not really matter (unless you want to reproduce a specific path from some reference plot), as long as you explore most/all of them.

Hope this helps,

[job314]

thank you, this is very useful for me

[Aleks]

Hi,

Just as a potentially useful addition, someone also built an interface from SeeK-path (which is a k-path finder and visualizer) to CRYSTAL. You can upload your cif file structure and if you scroll down (once it has analysed it), you will find downloadable coordinates where the format is already in the .d3 style!

https://seekpath.materialscloud.io

Cheers,
Aleks

[job314]

wonderful, thank you both